2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile

C11H11BrN2O2S — CID 114880486

IUPAC2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
SMILESN#Cc1c(Br)cccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H11BrN2O2S/c12-10-2-1-3-11(9(10)6-13)14-8-4-5-17(15,16)7-8/h1-3,8,14H,4-5,7H2
InChIKeyLXOPXBUHVQKRNQ-UHFFFAOYSA-N
MW315.19 g/mol
LogP1.92
Rot. Bonds2

About 2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile

2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile (PubChem CID 114880486) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is 2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
PubChem CID114880486
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Name2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile
SMILESN#Cc1c(Br)cccc1NC1CCS(=O)(=O)C1
InChIInChI=1S/C11H11BrN2O2S/c12-10-2-1-3-11(9(10)6-13)14-8-4-5-17(15,16)7-8/h1-3,8,14H,4-5,7H2
InChIKeyLXOPXBUHVQKRNQ-UHFFFAOYSA-N
XLogP1.92
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-aminocyclohexyl)amino]-6-bromobenzonitrile
CID 114884923
4-(3-bromo-2-cyanoanilino)cyclohexane-1-carboxylic acid
CID 114880061
2-[(3-aminocyclobutyl)amino]-6-bromobenzonitrile
CID 114884702
3-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-2-amine
CID 61373712
N-(2-bromo-5-chlorophenyl)-1,1-dioxothiolan-3-amine
CID 81263687
N-(2-bromo-5-fluorophenyl)-1,1-dioxothiolan-3-amine
CID 107633424
N-(3-chloro-2-fluorophenyl)-1,1-dioxothiolan-3-amine
CID 43123013
2-bromo-6-[(2,2-dimethylcyclohexyl)amino]benzonitrile
CID 114881190
1-(3-bromo-2-methylphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 124606142
2-[(1,1-dioxothiolan-3-yl)amino]-3-methoxybenzonitrile
CID 107467134
N-(2-bromophenyl)-3-[(1,1-dioxothiolan-3-yl)amino]propanamide
CID 109026542
2-bromo-4-[(1,1-dioxothian-3-yl)amino]-3-fluorobenzonitrile
CID 107533709

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile (CID 114880486) is 2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile is N#Cc1c(Br)cccc1NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile?
The InChIKey is LXOPXBUHVQKRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c12-10-2-1-3-11(9(10)6-13)14-8-4-5-17(15,16)7-8/h1-3,8,14H,4-5,7H2.
What are the key properties of 2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile?
2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile has a molecular weight of 315.19 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[(1,1-dioxothiolan-3-yl)amino]benzonitrile is sourced from PubChem (CID 114880486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).